Molecule

ID:56722

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃ClO₂
Molecular Mass
248.70482
Exact Mass
248.06040734
Charge
0
InChI
InChI=1S/C14H13ClO2/c1-2-12(14(15)16)17-13-9-5-7-10-6-3-4-8-11(10)13/h3-9,12H,2H2,1H3
InChIKey
RERJKJSMEAWORN-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Cl)Oc1cccc2c1cccc2
Isomeric Smiles
c1(OC(C(=O)Cl)CC)c2c(ccc1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.907651
LogD (pH = 7.4)
3.907651
Log P
3.907651
Molar Refractivity
67.9324
Polarizability
27.80719
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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